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(2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: (2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal
IUPAC Name: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
Molecular Formula: C5H10O5
SMILES: C([C@H]([C@H]([C@H](C=O)O)O)O)O
Inchi: 1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
Inchi Key: PYMYPHUHKUWMLA-LMVFSUKVSA-N
Cas No: 50-69-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5311110
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 321.45
Mass (g/mol) 150.053
Molar Refractivity 91.10
Net Charge
HBD 2
HBA 3
Rt Bonds 15
Rings
TPSA 57.53
Hetero Atoms
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 98.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.000000000197
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP -2.3
iLOGP -5.32
XLOGP3 6.13
WLOGP 5.08
MLOGP 3.69
ESOL Log S -4.70
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.12
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.46
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -3.91
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.054
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.204
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0